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MMsINC code: MMs02494284

Type: Ionized
Formula: C₁₇H₃₁N₂O₂+

SMILES:

O=C1C2(CCC(C2(C)C)C1C(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C17H30N2O2/c1-6-19(7-2)11-10-18-15(21)13-12-8-9-17(5,14(13)20)16(12,3)4/h12-13H,6-11H2,1-5H3,(H,18,21)/p+1/t12-,13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3301 kcal/mol

Physical Properties
Molecular Weight: 295.447 g/mol	logS: -2.66032	SlogP: 0.6687	Reactive groups: 0

Topological Properties
Globularity: 0.0883827	Sterimol/B1: 2.16166	Sterimol/B2: 3.84327	Sterimol/B3: 4.23372
Sterimol/B4: 6.75469	Sterimol/L: 15.0373

Surface and Volume Properties
Accessible surface: 566.62	Positive charged surface: 427.961	Negative charged surface: 138.659	Volume: 321.25
Hydrophobic surface: 416.246	Hydrophilic surface: 150.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02494283
NCID-ZINC05757986